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Department of Chemistry Aurora Clark

Professor

Director Center for Institutional Research Computing

 

Fulmer 275
Pullman, WA 99164-4630

(509) 335-3362
auclark@wsu.edu

twitter: @chemnetworks

Aurora Clark_0610

Education

Post-Doctoral Fellow, 2003-2005
Los Alamos National Laboratory, Los Alamos, NM

 

Ph.D. Physical Chemistry, 2003
Indiana University, Bloomington, IN

 

B.S. Chemistry, 1999
Central Washington University, Ellensburg, WA

Research

Solution Phase Chemistry – Controlled and Manipulated by Chemical Networks

The organization and dynamic features of solvation are essential driving forces for many industrial and biological processes. Solvation can be understood through molecular self interactions that can be described using both electronic structure methods, and statistical mechanical techniques. However the analysis of these interactions is key to being able to derive enough new chemical insight to control and manipulate solution phase behavior. In this context we are active developers of graph-theoretical methods that interpret chemical systems through their intermolecular networks. Our moleculaRnetworks and ChemNetworks software programs convert cartesian coordinates of chemical systems into intermolecular graphs that are then data-mined to understand new correlating relationships, look for patterns in interactions that are related to reactivity, and can even be related to thermodynamic properties.

Applications:

1) Supramolecular organization within electrolyte solutions, particularly as it pertains to the nuclear fuel cycle, advanced nuclear energy systems and catalysis

2) Developing new metrics that quantify molecular hydrophobicity allow predictions of distribution/partition coefficients

3) Solvent organization in confined environments as it relates to separations and storage in nanoporous materials (part of the Department of Energy Center for a Nanoporous Materials Genome)

4) Solvent organization and reactions at solid:liquid and liquid:liquid interfaces, relevant to environmental remediation at legacy waste sites and separations technologies.

Selected Publications

  • Clark, A. E.; Samuels, A.; Wisuri, K.; Landstrom, S.; Saul, T. Sensitivity of Solvation Environment to Oxidation State and Position in the Early Actinide Period, Inorganic Chemistry, 2015, 54, 6216-6225.
  • Ghadar, Y.; Christiansen S. L.; Clark, A. E. Influence of Aqueous Ionic Strength Upon Liquid:Liquid Interfacial Structure and Dynamics. Fluid Phase Equilibria, 2015, Invited article – special issue Aqueous Solutions: Bulk Fluids and Interfaces. 2015, DOI 10.1016/j.fluid.2015.07.013.
  • Ozkanlar, A.;  Zhou, T.; Clark, A. E. Towards a Unified Descriptions of Hydrogen Bond Networks of Liquid Water: A Dynamics Based Approach Journal of Chemical Physics 2014 141, 214107.  
  • Wang, C.; Bai, P.; Siepmann, I.; Clark, A. E. Deconstructing hydrogen bond networks of solvents confined in nanoporous materials: Implications for alcohol-water separation Journal of Physical Chemistry C 2014, 118, 19723-19832.
  • Yang, X.; Clark, A. E. Preferential Solvation and Crystallization/Dissolution Mechanisms in Metal Organic Frameworks Inorganic Chemistry 2014, 53, 8930-8940.
  • Ozkanlar, A.; Clark, A. E. ChemNetworks: A Complex Network Analysis Tool for Chemical Systems, Journal of Computational Chemistry, 2014, 35, 495-505.
  • More…